Saldana, D. A.; Starck, L.; Mougin, P.; Rousseau, B.; Pidol, L.; Jeuland, N.; Creton, B. Flash Point and Cetane Number Predictions for Fuel Compounds Using Quantitative Structure Property Relationship (QSPR) Methods. Energy Fuels 2011, 25, 9, 3900–3908.
Compound
| ID: | 601 | |
|---|---|---|
| Name: | tert-butyl 2-methylprop-2-enoate | |
| Description: | ||
| Labels: | Esters | |
| CAS: | ||
| InChi Code: | InChI=1S/C8H14O2/c1-6(2)7(9)10-8(3,4)5/h1H2,2-5H3 |
Properties
FP: Flash point [K]
| Value | Source or prediction |
|---|---|
| 300.15 |
experimental value |
| 309.92 |
FP_PLS-MD: PLS-MD model for flash point (Training set) |
| 308.72 |
FP_SVM-GD: SVM-GD model for flash point (Training set) |
| 300.85 |
FP_NN-MD: NN-MD model for flash point (Training set) |
| 312.09 |
FP_NN-GD: NN-GD model for flash point (Training set) |
| 307.89 |
FP_consensus: Consensus model for flash point (Training set) |
CN: Cetane number
| Value | Source or prediction |
|---|---|
| -0.06 |
CN_SVM-GD: SVM-GD model for cetane number (Prediction set) |
| 13.27 |
CN_SVM-MD: SVM-MD model for cetane number (Prediction set) |
| 15.87 |
CN_NN-MD: NN-MD model for cetane number (Prediction set) |
| 48.99 |
CN_GRNN-MD: GRNN-MD model for cetane number (Prediction set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3060405 | US EPA CompTox Dashboard |